[Wien] semicore band-ranges too large problem

[Gavin Abo]

I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to 
be in the origin 2 setting, but it looks like you have entered them in 
the origin 1 setting.  You can use Bilbao Crystallographic Server's 
SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like 
VESTA [ http://jp-minerals.org/vesta/en/download.html ] to convert 
between the two different settings.

On 3/2/2015 12:23 AM, Lyudmila Dobysheva wrote:
> On 02.03.2015 08:20, bayarr temuujin wrote:
>> I am working on TiO2 Anatase and when i run SCF i get semicore
>> band-ranges too large error. Wien2k version is 13.1. I have attached my
>> in1, struct, scf files.
>
> I cannot understand the problem.
> But I have looked at the structure in xcrysden and IMHO it looks 
> strange and the interatomic distances are unusual for oxides. Are you 
> sure in the structure? Wikipedia gives another picture. See attachment.
>
> Best wishes
>   Lyudmila Dobysheva
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